ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

C25H27N5O2S — CID 159331257

About ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 159331257) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
• PubChem CID: 159331257
• Molecular Formula: C25H27N5O2S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.19
• IUPAC Name: ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
• SMILES: CCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N4CCCC4)CN=C5)c23)C1
• InChI: InChI=1S/C25H27N5O2S/c1-2-32-25(31)15-5-6-18-21(11-15)33-24-22(18)23(27-14-28-24)29-19-9-16-12-26-13-17(16)10-20(19)30-7-3-4-8-30/h9-10,12,14-15H,2-8,11,13H2,1H3,(H,27,28,29)/t15-/m0/s1
• InChIKey: WAQHYQIRCUCMIC-HNNXBMFYSA-N
• XLogP: 4.64
• TPSA: 79.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?

The IUPAC name of ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (CID 159331257) is ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.

What is the SMILES notation for ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?

The canonical SMILES for ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is CCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N4CCCC4)CN=C5)c23)C1.

What is the InChIKey of ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?

The InChIKey is WAQHYQIRCUCMIC-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-2-32-25(31)15-5-6-18-21(11-15)33-24-22(18)23(27-14-28-24)29-19-9-16-12-26-13-17(16)10-20(19)30-7-3-4-8-30/h9-10,12,14-15H,2-8,11,13H2,1H3,(H,27,28,29)/t15-/m0/s1.

What are the key properties of ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?

ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 461.59 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 159331257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).